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Ac2In2Ge

Alexandria ALEX

Alex-ID: agm003402802 · Space group: I4/mmm (#139)

Basic Information

Formula
Ac2In2Ge
Alex-ID
agm003402802
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
162.70
ų
Cell a
4.1322
Å
Cell b
4.1322
Å
Cell c
9.9665
Å
α angle
101.96
°
β angle
101.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2In2Ge
Ac
2.00 · 40.0%
In
2.00 · 40.0%
Ge
1.00 · 20.0%

Energy & Stability

Energy above hull
0.2721
eV/atom
Formation energy
-0.2950
eV/atom
Corrected total energy
-19.8484
eV
Raw total energy
-19.8484
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0182
eV
DOS at Fermi level
3.5904
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

Ac2InGe2 Ac4Ge3 Ac3In5

Computed at

2022-02-10 16:18:45.068545

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003402802).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003402802
data_agm003402802
_cell_length_a     4.13219
_cell_length_b     4.13219
_cell_length_c     9.96652
_cell_angle_alpha  101.96438
_cell_angle_beta   101.96438
_cell_angle_gamma  90.00000
_cell_volume       162.70063
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ac1 Ac 0.41048 0.41048 0.82096 1.00000
  Ac2 Ac 0.58952 0.58952 0.17904 1.00000
  In1 In 0.75000 0.25000 0.50000 1.00000
  In2 In 0.25000 0.75000 0.50000 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
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